14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C91H75BN2OS — CID 172518526

About 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172518526) has the molecular formula C91H75BN2OS and a molecular weight of 1263.54 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172518526
• Molecular Formula: C91H75BN2OS
• Molecular Weight: 1263.54 g/mol
• Exact Mass: 1262.62
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)Oc3ccccc3C4(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1S3
• InChI: InChI=1S/C91H75BN2OS/c1-88(2,3)66-48-62(49-67(54-66)89(4,5)6)61-43-46-77-84(52-61)96-85-53-63(60-42-45-75-83(51-60)95-82-41-27-24-38-74(82)91(75,64-32-18-12-19-33-64)65-34-20-13-21-35-65)50-81-86(85)92(77)76-47-44-69(93-78-39-25-22-36-70(78)71-37-23-26-40-79(71)93)57-80(76)94(81)87-72(58-28-14-10-15-29-58)55-68(90(7,8)9)56-73(87)59-30-16-11-17-31-59/h10-57H,1-9H3/i22D,23D,25D,26D,36D,37D,39D,40D
• InChIKey: KOGWWBYDKXLJMI-CUZQIGSMSA-N
• XLogP: 22.60
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.54
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172518526) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)Oc3ccccc3C4(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1S3.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is KOGWWBYDKXLJMI-CUZQIGSMSA-N. The full InChI is InChI=1S/C91H75BN2OS/c1-88(2,3)66-48-62(49-67(54-66)89(4,5)6)61-43-46-77-84(52-61)96-85-53-63(60-42-45-75-83(51-60)95-82-41-27-24-38-74(82)91(75,64-32-18-12-19-33-64)65-34-20-13-21-35-65)50-81-86(85)92(77)76-47-44-69(93-78-39-25-22-36-70(78)71-37-23-26-40-79(71)93)57-80(76)94(81)87-72(58-28-14-10-15-29-58)55-68(90(7,8)9)56-73(87)59-30-16-11-17-31-59/h10-57H,1-9H3/i22D,23D,25D,26D,36D,37D,39D,40D.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1263.54 g/mol, XLogP of 22.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(9,9-diphenylxanthen-3-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172518526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).